data_PCB
# 
_chem_comp.id                                    PCB 
_chem_comp.name                                  "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 Cl4 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        448.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1UTR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
PCB C1     C1     C  0 1 Y N N 117.075 -0.494 0.140  -0.028 -0.028 0.741  C1     PCB 1  
PCB C2     C2     C  0 1 Y N N 117.424 -1.156 -1.045 -1.073 -0.658 1.416  C2     PCB 2  
PCB CL2    CL2    CL 0 0 N N N 116.979 -0.478 -2.584 -2.378 -1.375 0.524  CL2    PCB 3  
PCB C3     C3     C  0 1 Y N N 118.130 -2.366 -0.990 -1.068 -0.710 2.797  C3     PCB 4  
PCB C4     C4     C  0 1 Y N N 118.488 -2.915 0.249  -0.029 -0.140 3.509  C4     PCB 5  
PCB C5     C5     C  0 1 Y N N 118.139 -2.251 1.435  1.008  0.490  2.844  C5     PCB 6  
PCB CL5    CL5    CL 0 0 N N N 118.580 -2.926 2.976  2.308  1.205  3.746  CL5    PCB 7  
PCB C6     C6     C  0 1 Y N N 117.432 -1.041 1.379  1.015  0.544  1.463  C6     PCB 8  
PCB S      S      S  0 1 N N N 119.382 -4.445 0.313  -0.029 -0.210 5.269  S      PCB 9  
PCB O1     O1     O  0 1 N N N 120.242 -4.422 1.467  -1.181 -0.991 5.553  O1     PCB 10 
PCB O2     O2     O  0 1 N N N 119.977 -4.671 -0.979 0.064  1.158  5.639  O2     PCB 11 
PCB CM     CM     C  0 1 N N N 118.097 -5.692 0.573  1.499  -1.110 5.647  CM     PCB 12 
PCB "C1'"  "C1'"  C  0 1 Y N N 116.368 0.716  0.085  -0.028 0.030  -0.741 "C1'"  PCB 13 
PCB "C2'"  "C2'"  C  0 1 Y N N 117.031 1.901  -0.258 -1.075 0.656  -1.416 "C2'"  PCB 14 
PCB "CL2'" "CL2'" CL 0 0 N N N 118.734 1.872  -0.616 -2.378 1.375  -0.524 "CL2'" PCB 15 
PCB "C3'"  "C3'"  C  0 1 Y N N 116.324 3.111  -0.311 -1.067 0.712  -2.797 "C3'"  PCB 16 
PCB "C4'"  "C4'"  C  0 1 Y N N 114.953 3.136  -0.022 -0.029 0.139  -3.509 "C4'"  PCB 17 
PCB "C5'"  "C5'"  C  0 1 Y N N 114.289 1.948  0.321  1.009  -0.487 -2.843 "C5'"  PCB 18 
PCB "CL5'" "CL5'" CL 0 0 N N N 112.587 1.972  0.681  2.308  -1.204 -3.745 "CL5'" PCB 19 
PCB "C6'"  "C6'"  C  0 1 Y N N 114.997 0.739  0.374  1.015  -0.545 -1.463 "C6'"  PCB 20 
PCB "S'"   "S'"   S  0 1 N N N 114.063 4.668  -0.092 -0.029 0.209  -5.269 "S'"   PCB 21 
PCB "O1'"  "O1'"  O  0 1 N N N 112.712 4.391  -0.507 0.062  -1.160 -5.639 "O1'"  PCB 22 
PCB "O2'"  "O2'"  O  0 1 N N N 114.838 5.602  -0.867 -1.180 0.992  -5.554 "O2'"  PCB 23 
PCB "CM'"  "CM'"  C  0 1 N N N 114.037 5.237  1.625  1.500  1.107  -5.648 "CM'"  PCB 24 
PCB H3     H3     H  0 1 N N N 118.399 -2.876 -1.904 -1.876 -1.198 3.321  H3     PCB 25 
PCB H6     H6     H  0 1 N N N 117.164 -0.531 2.292  1.827  1.033  0.945  H6     PCB 26 
PCB HM1    1HM    H  0 1 N N N 117.334 -5.296 1.222  1.602  -1.213 6.727  HM1    PCB 27 
PCB HM2    2HM    H  0 1 N N N 118.529 -6.571 1.025  1.461  -2.099 5.190  HM2    PCB 28 
PCB HM3    3HM    H  0 1 N N N 117.657 -5.953 -0.378 2.352  -0.559 5.251  HM3    PCB 29 
PCB "H3'"  "H3'"  H  0 1 N N N 116.836 4.024  -0.576 -1.875 1.201  -3.321 "H3'"  PCB 30 
PCB "H6'"  "H6'"  H  0 1 N N N 114.485 -0.174 0.639  1.826  -1.034 -0.945 "H6'"  PCB 31 
PCB "HM'1" "1HM'" H  0 0 N N N 113.933 4.392  2.284  1.604  1.209  -6.728 "HM'1" PCB 32 
PCB "HM'2" "2HM'" H  0 0 N N N 113.207 5.910  1.773  1.463  2.096  -5.191 "HM'2" PCB 33 
PCB "HM'3" "3HM'" H  0 0 N N N 114.961 5.749  1.844  2.353  0.555  -5.252 "HM'3" PCB 34 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
PCB C1    C2     DOUB Y N 1  
PCB C1    C6     SING Y N 2  
PCB C1    "C1'"  SING N N 3  
PCB C2    CL2    SING N N 4  
PCB C2    C3     SING Y N 5  
PCB C3    C4     DOUB Y N 6  
PCB C3    H3     SING N N 7  
PCB C4    C5     SING Y N 8  
PCB C4    S      SING N N 9  
PCB C5    CL5    SING N N 10 
PCB C5    C6     DOUB Y N 11 
PCB C6    H6     SING N N 12 
PCB S     O1     DOUB N N 13 
PCB S     O2     DOUB N N 14 
PCB S     CM     SING N N 15 
PCB CM    HM1    SING N N 16 
PCB CM    HM2    SING N N 17 
PCB CM    HM3    SING N N 18 
PCB "C1'" "C2'"  DOUB Y N 19 
PCB "C1'" "C6'"  SING Y N 20 
PCB "C2'" "CL2'" SING N N 21 
PCB "C2'" "C3'"  SING Y N 22 
PCB "C3'" "C4'"  DOUB Y N 23 
PCB "C3'" "H3'"  SING N N 24 
PCB "C4'" "C5'"  SING Y N 25 
PCB "C4'" "S'"   SING N N 26 
PCB "C5'" "CL5'" SING N N 27 
PCB "C5'" "C6'"  DOUB Y N 28 
PCB "C6'" "H6'"  SING N N 29 
PCB "S'"  "O1'"  DOUB N N 30 
PCB "S'"  "O2'"  DOUB N N 31 
PCB "S'"  "CM'"  SING N N 32 
PCB "CM'" "HM'1" SING N N 33 
PCB "CM'" "HM'2" SING N N 34 
PCB "CM'" "HM'3" SING N N 35 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
PCB SMILES           ACDLabs              10.04 Clc2cc(c(Cl)cc2c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C)S(=O)(=O)C                                                 
PCB InChI            InChI                1.02b InChI=1/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3 
PCB InChIKey         InChI                1.02b RDBKPLOYRMCFIY-UHFFFAOYAW                                                                              
PCB SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O                                               
PCB SMILES           CACTVS               3.341 C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O                                               
PCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl                                                   
PCB SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
PCB "SYSTEMATIC NAME" ACDLabs              10.04 "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl"                       
PCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-benzene 
# 
